# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_20437_1_200_00
_database_code_depnum_ccdc_archive 'CCDC 2339942'
loop_
_audit_author_name
_audit_author_address
'Xinhai Wang'
;Zhengzhou University
China
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H65 N2 O8'
_chemical_formula_sum            'C54 H65 N2 O8'
_chemical_formula_weight         870.08
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.7335(2)
_cell_length_b                   13.0898(4)
_cell_length_c                   38.4467(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4898.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15805
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.9340
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            54476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.597
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -38.00   0.50    0.50    --    0.00 -57.00   0.00   86
  2  ω    -89.00  16.00   0.50    0.50    --    0.00 -38.00-120.00  210
  3  ω     60.00  85.00   0.50    0.50    --    0.00  38.00-120.00   50
  4  ω    -21.00  38.00   0.50    0.50    --    0.00  38.00-120.00  118
  5  ω    -17.00  25.00   0.50    0.50    --    0.00 -57.00   0.00   84
  6  ω     51.00  76.00   0.50    0.50    --    0.00  38.00 -90.00   50
  7  ω      8.00 119.00   0.50    7.00    --   96.90 -61.00   0.00  222
  8  ω     27.00 131.00   0.50    7.00    --   96.90 -82.00 -90.00  208
  9  ω     25.00  79.00   0.50    7.00    --   96.90 -30.00 120.00  108
 10  ω    139.00 185.00   0.50    7.00    --   96.90  45.00-150.00   92
 11  ω     10.00 131.00   0.50    7.00    --   96.90 -82.00 120.00  242
 12  ω    139.00 185.00   0.50    7.00    --   96.90  15.00 120.00   92
 13  ω      8.00 122.00   0.50    7.00    --   96.90 -61.00 -90.00  228
 14  ω     49.00 126.00   0.50    7.00    --   96.90 -82.00  30.00  154
 15  ω     77.00 103.00   0.50    7.00    --   96.90 -82.00-150.00   52
 16  ω     61.00 184.00   0.50    7.00    --   96.90  15.00-120.00  246
 17  ω     40.00  74.00   0.50    7.00    --   96.90 -82.00-150.00   68
 18  ω     61.00 185.00   0.50    7.00    --   96.90  15.00-180.00  248
 19  ω     78.00 103.00   0.50    7.00    --   96.90 -82.00 -30.00   50
 20  ω     93.00 118.00   0.50    7.00    --   96.90 -30.00 120.00   50
 21  ω    146.00 178.00   0.50    7.00    --   96.90  82.00  90.00   64
 22  ω     61.00  98.00   0.50    7.00    --   96.90 -82.00-180.00   74
 23  ω     77.00 102.00   0.50    7.00    --   96.90 -82.00 -60.00   50
 24  ω     46.00 101.00   0.50    7.00    --   96.90 -82.00 150.00  110
 25  ω     87.00 112.00   0.50    7.00    --   96.90  82.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0614632000
_diffrn_orient_matrix_UB_12      -0.0764220000
_diffrn_orient_matrix_UB_13      -0.0261906000
_diffrn_orient_matrix_UB_21      0.0438493000
_diffrn_orient_matrix_UB_22      -0.0892998000
_diffrn_orient_matrix_UB_23      0.0236028000
_diffrn_orient_matrix_UB_31      -0.1391701000
_diffrn_orient_matrix_UB_32      0.0055472000
_diffrn_orient_matrix_UB_33      0.0190291000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                8384
_reflns_number_total             9828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+1.0275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C31(H31A,H31B),
 C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C43(H43A,H43B), C44(H44A,H44B),
  C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C52(H52A,
 H52B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19), C20(H20), C25(H25),
 C26(H26), C27(H27), C39(H39), C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5063(3) 0.6069(2) 0.60740(8) 0.0363(7) Uani 1 1 d . . . . .
C2 C 0.5535(3) 0.6547(2) 0.63755(9) 0.0371(7) Uani 1 1 d . . . . .
C3 C 0.4849(4) 0.6339(3) 0.66857(9) 0.0403(7) Uani 1 1 d . . . . .
H3 H 0.513540 0.667754 0.689190 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3767(4) 0.5657(3) 0.67037(9) 0.0385(7) Uani 1 1 d . . . . .
C5 C 0.3311(3) 0.5213(2) 0.63950(8) 0.0361(7) Uani 1 1 d . . . . .
C6 C 0.3953(3) 0.5402(2) 0.60752(8) 0.0358(7) Uani 1 1 d . . . . .
C7 C 0.3248(4) 0.5261(3) 0.70489(9) 0.0459(8) Uani 1 1 d . . . . .
H7A H 0.223416 0.520482 0.704284 0.055 Uiso 1 1 calc R U . . .
H7B H 0.350188 0.574267 0.723656 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3873(4) 0.4220(3) 0.71215(8) 0.0432(8) Uani 1 1 d . . . . .
C9 C 0.3077(4) 0.3371(3) 0.72088(8) 0.0420(7) Uani 1 1 d . . . . .
C10 C 0.3649(4) 0.2397(3) 0.72383(8) 0.0473(9) Uani 1 1 d . . . . .
C11 C 0.5065(4) 0.2301(4) 0.71995(10) 0.0562(10) Uani 1 1 d . . . . .
H11 H 0.547850 0.164729 0.722252 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5877(5) 0.3134(4) 0.71288(11) 0.0592(11) Uani 1 1 d . . . . .
H12 H 0.684498 0.305545 0.711088 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5287(4) 0.4085(3) 0.70836(10) 0.0508(9) Uani 1 1 d . . . . .
H13 H 0.585048 0.465354 0.702619 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2776(5) 0.1443(3) 0.72800(10) 0.0548(9) Uani 1 1 d . . . . .
H14A H 0.301298 0.109164 0.750001 0.066 Uiso 1 1 calc R U . . .
H14B H 0.179118 0.162951 0.728738 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3051(4) 0.0746(3) 0.69745(10) 0.0482(8) Uani 1 1 d . . . . .
C16 C 0.2610(4) 0.1012(3) 0.66406(9) 0.0438(8) Uani 1 1 d . . . . .
C17 C 0.3168(4) 0.0553(3) 0.63435(10) 0.0463(8) Uani 1 1 d . . . . .
C18 C 0.4087(4) -0.0250(3) 0.63914(12) 0.0549(10) Uani 1 1 d . . . . .
H18 H 0.448263 -0.056898 0.619332 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4436(4) -0.0593(3) 0.67163(13) 0.0591(11) Uani 1 1 d . . . . .
H19 H 0.501010 -0.117561 0.674183 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3947(5) -0.0087(3) 0.70068(12) 0.0582(10) Uani 1 1 d . . . . .
H20 H 0.422308 -0.030681 0.723163 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2849(4) 0.0985(3) 0.59867(10) 0.0502(9) Uani 1 1 d . . . . .
H21A H 0.187664 0.120589 0.597824 0.060 Uiso 1 1 calc R U . . .
H21B H 0.298325 0.044872 0.580846 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3780(4) 0.1893(3) 0.59063(9) 0.0425(8) Uani 1 1 d . . . . .
C23 C 0.3244(3) 0.2862(3) 0.58354(8) 0.0376(7) Uani 1 1 d . . . . .
C24 C 0.4102(3) 0.3705(3) 0.57914(8) 0.0374(7) Uani 1 1 d . . . . .
C25 C 0.5511(4) 0.3558(3) 0.58005(10) 0.0467(8) Uani 1 1 d . . . . .
H25 H 0.610871 0.412359 0.576769 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6057(4) 0.2597(3) 0.58570(11) 0.0544(10) Uani 1 1 d . . . . .
H26 H 0.702388 0.249934 0.585585 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5191(4) 0.1781(3) 0.59148(10) 0.0512(9) Uani 1 1 d . . . . .
H27 H 0.557273 0.112694 0.596157 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3530(4) 0.4781(3) 0.57596(8) 0.0391(7) Uani 1 1 d . . . . .
H28A H 0.388572 0.510702 0.554551 0.047 Uiso 1 1 calc R U . . .
H28B H 0.251516 0.475466 0.574383 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5355(4) 0.6954(3) 0.55388(10) 0.0547(10) Uani 1 1 d . . . . .
C30 C 0.6362(5) 0.7125(4) 0.52484(11) 0.0582(10) Uani 1 1 d . . . . .
H30 H 0.728806 0.690379 0.533206 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5974(10) 0.6450(6) 0.49366(18) 0.110(2) Uani 1 1 d . . . . .
H31A H 0.498111 0.655947 0.489536 0.132 Uiso 1 1 calc R U . . .
H31B H 0.645887 0.673845 0.473263 0.132 Uiso 1 1 calc R U . . .
C32 C 0.6188(11) 0.5382(9) 0.4925(3) 0.143(4) Uani 1 1 d . . . . .
H32A H 0.587977 0.512258 0.469631 0.172 Uiso 1 1 calc R U . . .
H32B H 0.561346 0.505506 0.510598 0.172 Uiso 1 1 calc R U . . .
C33 C 0.7650(11) 0.5076(8) 0.4980(3) 0.144(4) Uani 1 1 d . . . . .
H33A H 0.814691 0.511368 0.475886 0.216 Uiso 1 1 calc R U . . .
H33B H 0.768417 0.437441 0.506900 0.216 Uiso 1 1 calc R U . . .
H33C H 0.807873 0.553785 0.514887 0.216 Uiso 1 1 calc R U . . .
C34 C 0.6452(6) 0.8244(4) 0.51541(14) 0.0775(15) Uani 1 1 d . . . . .
H34A H 0.711433 0.831354 0.496002 0.093 Uiso 1 1 calc R U . . .
H34B H 0.554305 0.846063 0.506556 0.093 Uiso 1 1 calc R U . . .
C35 C 0.6862(12) 0.8957(5) 0.5430(2) 0.136(4) Uani 1 1 d . . . . .
H35A H 0.769993 0.868250 0.554198 0.164 Uiso 1 1 calc R U . . .
H35B H 0.612793 0.896149 0.560800 0.164 Uiso 1 1 calc R U . . .
C36 C 0.7141(15) 1.0030(6) 0.5330(4) 0.195(7) Uani 1 1 d . . . . .
H36A H 0.792837 1.005269 0.517124 0.293 Uiso 1 1 calc R U . . .
H36B H 0.734790 1.043132 0.553873 0.293 Uiso 1 1 calc R U . . .
H36C H 0.633176 1.031640 0.521384 0.293 Uiso 1 1 calc R U . . .
C37 C 0.6815(3) 0.7182(3) 0.64136(9) 0.0400(7) Uani 1 1 d . . . . .
C38 C 0.9138(3) 0.7395(2) 0.61779(9) 0.0371(7) Uani 1 1 d . . . . .
C39 C 1.1289(4) 0.7179(3) 0.59022(9) 0.0411(7) Uani 1 1 d . . . . .
H39 H 1.182328 0.688526 0.572099 0.049 Uiso 1 1 calc R U . . .
C40 C 1.1914(4) 0.7786(3) 0.61438(9) 0.0449(8) Uani 1 1 d . . . . .
H40 H 1.287568 0.790565 0.613289 0.054 Uiso 1 1 calc R U . . .
C41 C 1.1134(4) 0.8227(3) 0.64047(11) 0.0511(9) Uani 1 1 d . . . . .
H41 H 1.155532 0.866220 0.657132 0.061 Uiso 1 1 calc R U . . .
C42 C 0.9743(4) 0.8032(3) 0.64217(10) 0.0470(8) Uani 1 1 d . . . . .
H42 H 0.920115 0.833373 0.659981 0.056 Uiso 1 1 calc R U . . .
C43 C 0.0922(4) 0.4905(3) 0.63788(13) 0.0538(9) Uani 1 1 d . . . . .
H43A H 0.076094 0.515045 0.613865 0.065 Uiso 1 1 calc R U . . .
H43B H 0.081705 0.549262 0.653876 0.065 Uiso 1 1 calc R U . . .
C44 C -0.0102(4) 0.4108(3) 0.64671(12) 0.0570(10) Uani 1 1 d . . . . .
H44A H 0.007470 0.386043 0.670629 0.068 Uiso 1 1 calc R U . . .
H44B H 0.001409 0.352198 0.630673 0.068 Uiso 1 1 calc R U . . .
C45 C -0.1565(5) 0.4489(4) 0.64438(17) 0.0773(15) Uani 1 1 d . . . . .
H45A H -0.179284 0.463420 0.620049 0.116 Uiso 1 1 calc R U . . .
H45B H -0.166084 0.511450 0.658181 0.116 Uiso 1 1 calc R U . . .
H45C H -0.219064 0.396563 0.653412 0.116 Uiso 1 1 calc R U . . .
C46 C 0.1310(5) 0.3828(4) 0.76004(10) 0.0597(11) Uani 1 1 d . . . . .
H46A H 0.165235 0.453189 0.763714 0.072 Uiso 1 1 calc R U . . .
H46B H 0.173736 0.337785 0.777679 0.072 Uiso 1 1 calc R U . . .
C47 C -0.0228(5) 0.3804(4) 0.76373(12) 0.0740(14) Uani 1 1 d . . . . .
H47A H -0.048414 0.416485 0.785415 0.089 Uiso 1 1 calc R U . . .
H47B H -0.063947 0.418375 0.744051 0.089 Uiso 1 1 calc R U . . .
C48 C -0.0837(6) 0.2750(6) 0.76464(15) 0.0891(18) Uani 1 1 d . . . . .
H48A H -0.076173 0.243684 0.741563 0.134 Uiso 1 1 calc R U . . .
H48B H -0.180716 0.279282 0.771316 0.134 Uiso 1 1 calc R U . . .
H48C H -0.033991 0.233188 0.781636 0.134 Uiso 1 1 calc R U . . .
C49 C 0.0298(5) 0.1521(4) 0.67063(12) 0.0624(11) Uani 1 1 d . . . . .
H49A H -0.018992 0.214135 0.678616 0.075 Uiso 1 1 calc R U . . .
H49B H 0.034832 0.104118 0.690506 0.075 Uiso 1 1 calc R U . . .
C50 C -0.0511(6) 0.1036(4) 0.64209(14) 0.0733(13) Uani 1 1 d . . . . .
H50A H -0.003555 0.040831 0.634219 0.088 Uiso 1 1 calc R U . . .
H50B H -0.056442 0.151099 0.622109 0.088 Uiso 1 1 calc R U . . .
C51 C -0.1977(6) 0.0761(6) 0.65417(19) 0.0947(19) Uani 1 1 d . . . . .
H51A H -0.243380 0.035476 0.636150 0.142 Uiso 1 1 calc R U . . .
H51B H -0.250017 0.138956 0.658253 0.142 Uiso 1 1 calc R U . . .
H51C H -0.192845 0.036505 0.675759 0.142 Uiso 1 1 calc R U . . .
C52 C 0.1304(4) 0.2795(4) 0.54771(9) 0.0545(10) Uani 1 1 d . . . . .
H52A H 0.156543 0.209742 0.540291 0.065 Uiso 1 1 calc R U . . .
H52B H 0.170118 0.328706 0.530938 0.065 Uiso 1 1 calc R U . . .
C53 C -0.0209(5) 0.2892(6) 0.54790(12) 0.0868(19) Uani 1 1 d . . . . .
H53A H -0.046476 0.361304 0.552162 0.104 Uiso 1 1 calc R U . . .
H53B H -0.059366 0.247332 0.567010 0.104 Uiso 1 1 calc R U . . .
C54 C -0.0820(7) 0.2541(7) 0.51328(16) 0.114(3) Uani 1 1 d . . . . .
H54A H -0.046715 0.297256 0.494463 0.170 Uiso 1 1 calc R U . . .
H54B H -0.182315 0.259645 0.514214 0.170 Uiso 1 1 calc R U . . .
H54C H -0.056062 0.182864 0.508960 0.170 Uiso 1 1 calc R U . . .
N1 N 0.7791(3) 0.7064(2) 0.61578(7) 0.0405(6) Uani 1 1 d . . . . .
N2 N 0.9926(3) 0.6987(2) 0.59160(7) 0.0382(6) Uani 1 1 d . . . . .
O1 O 0.2280(2) 0.45051(17) 0.64062(6) 0.0390(5) Uani 1 1 d . . . . .
O2 O 0.1667(3) 0.3482(2) 0.72555(6) 0.0447(6) Uani 1 1 d . . . . .
O3 O 0.1669(3) 0.17962(19) 0.66041(7) 0.0487(6) Uani 1 1 d . . . . .
O4 O 0.1832(2) 0.2991(2) 0.58148(6) 0.0416(5) Uani 1 1 d . . . . .
O5 O 0.5808(2) 0.62192(17) 0.57614(6) 0.0388(5) Uani 1 1 d . . . . .
O6 O 0.4261(4) 0.7354(4) 0.55732(11) 0.0972(15) Uani 1 1 d . . . . .
O7 O 0.6999(3) 0.7716(2) 0.66669(8) 0.0579(7) Uani 1 1 d . . . . .
O8 O 0.9340(3) 0.6386(2) 0.56863(6) 0.0517(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(4) . ?
C1 C6 1.389(5) . ?
C1 O5 1.417(4) . ?
C2 C3 1.394(5) . ?
C2 C37 1.505(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.394(5) . ?
C4 C7 1.512(5) . ?
C5 C6 1.401(5) . ?
C5 O1 1.367(4) . ?
C6 C28 1.518(4) . ?
C7 C8 1.517(6) . ?
C8 C9 1.397(5) . ?
C8 C13 1.395(6) . ?
C9 C10 1.396(5) . ?
C9 O2 1.392(4) . ?
C10 C11 1.392(6) . ?
C10 C14 1.518(6) . ?
C11 C12 1.373(7) . ?
C12 C13 1.383(6) . ?
C14 C15 1.511(6) . ?
C15 C16 1.398(5) . ?
C15 C20 1.402(6) . ?
C16 C17 1.400(5) . ?
C16 O3 1.383(4) . ?
C17 C18 1.393(6) . ?
C17 C21 1.516(5) . ?
C18 C19 1.370(7) . ?
C19 C20 1.383(7) . ?
C21 C22 1.525(5) . ?
C22 C23 1.398(5) . ?
C22 C27 1.382(6) . ?
C23 C24 1.394(5) . ?
C23 O4 1.387(4) . ?
C24 C25 1.386(5) . ?
C24 C28 1.520(5) . ?
C25 C26 1.383(6) . ?
C26 C27 1.379(6) . ?
C29 C30 1.502(5) . ?
C29 O5 1.361(4) . ?
C29 O6 1.194(5) . ?
C30 C31 1.536(9) . ?
C30 C34 1.511(7) . ?
C31 C32 1.414(13) . ?
C32 C33 1.493(12) . ?
C34 C35 1.468(10) . ?
C35 C36 1.481(9) . ?
C37 N1 1.376(4) . ?
C37 O7 1.212(4) . ?
C38 C42 1.386(5) . ?
C38 N1 1.383(4) . ?
C38 N2 1.374(4) . ?
C39 C40 1.366(5) . ?
C39 N2 1.352(5) . ?
C40 C41 1.384(5) . ?
C41 C42 1.380(5) . ?
C43 C44 1.483(6) . ?
C43 O1 1.425(5) . ?
C44 C45 1.512(6) . ?
C46 C47 1.504(7) . ?
C46 O2 1.444(4) . ?
C47 C48 1.502(9) . ?
C49 C50 1.492(8) . ?
C49 O3 1.437(6) . ?
C50 C51 1.543(8) . ?
C52 C53 1.478(7) . ?
C52 O4 1.420(4) . ?
C53 C54 1.528(7) . ?
N2 O8 1.313(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 O5 118.3(3) . . ?
C6 C1 C2 122.4(3) . . ?
C6 C1 O5 119.2(3) . . ?
C1 C2 C37 127.0(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C37 114.9(3) . . ?
C4 C3 C2 122.3(3) . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C7 121.3(3) . . ?
C5 C4 C7 119.9(3) . . ?
C4 C5 C6 122.1(3) . . ?
O1 C5 C4 119.3(3) . . ?
O1 C5 C6 118.3(3) . . ?
C1 C6 C5 117.4(3) . . ?
C1 C6 C28 123.0(3) . . ?
C5 C6 C28 119.1(3) . . ?
C4 C7 C8 109.6(3) . . ?
C9 C8 C7 122.5(3) . . ?
C13 C8 C7 119.3(4) . . ?
C13 C8 C9 118.1(4) . . ?
C10 C9 C8 121.7(3) . . ?
O2 C9 C8 119.6(3) . . ?
O2 C9 C10 118.6(3) . . ?
C9 C10 C14 122.4(4) . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C14 119.4(4) . . ?
C12 C11 C10 121.3(4) . . ?
C11 C12 C13 120.0(4) . . ?
C12 C13 C8 120.7(4) . . ?
C15 C14 C10 108.4(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 C20 117.8(4) . . ?
C20 C15 C14 120.7(4) . . ?
C15 C16 C17 121.6(3) . . ?
O3 C16 C15 118.8(3) . . ?
O3 C16 C17 119.5(3) . . ?
C16 C17 C21 119.9(3) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C21 122.2(4) . . ?
C19 C18 C17 121.8(4) . . ?
C18 C19 C20 119.6(4) . . ?
C19 C20 C15 121.0(4) . . ?
C17 C21 C22 110.6(3) . . ?
C23 C22 C21 121.6(3) . . ?
C27 C22 C21 120.2(4) . . ?
C27 C22 C23 118.2(3) . . ?
C24 C23 C22 121.2(3) . . ?
O4 C23 C22 119.4(3) . . ?
O4 C23 C24 119.4(3) . . ?
C23 C24 C28 121.6(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C28 119.6(3) . . ?
C26 C25 C24 120.7(3) . . ?
C27 C26 C25 119.7(4) . . ?
C26 C27 C22 121.4(4) . . ?
C6 C28 C24 109.4(3) . . ?
O5 C29 C30 111.2(3) . . ?
O6 C29 C30 126.8(4) . . ?
O6 C29 O5 121.9(3) . . ?
C29 C30 C31 109.5(5) . . ?
C29 C30 C34 111.2(4) . . ?
C34 C30 C31 112.6(4) . . ?
C32 C31 C30 123.8(7) . . ?
C31 C32 C33 113.7(10) . . ?
C35 C34 C30 117.3(5) . . ?
C34 C35 C36 117.8(8) . . ?
N1 C37 C2 116.1(3) . . ?
O7 C37 C2 121.3(3) . . ?
O7 C37 N1 122.5(3) . . ?
N1 C38 C42 128.9(3) . . ?
N2 C38 C42 119.5(3) . . ?
N2 C38 N1 111.5(3) . . ?
N2 C39 C40 121.2(3) . . ?
C39 C40 C41 119.5(3) . . ?
C42 C41 C40 119.7(4) . . ?
C41 C42 C38 119.7(3) . . ?
O1 C43 C44 110.3(3) . . ?
C43 C44 C45 112.8(4) . . ?
O2 C46 C47 108.6(4) . . ?
C48 C47 C46 114.5(5) . . ?
O3 C49 C50 113.3(4) . . ?
C49 C50 C51 111.5(5) . . ?
O4 C52 C53 109.9(3) . . ?
C52 C53 C54 110.9(5) . . ?
C37 N1 C38 125.4(3) . . ?
C39 N2 C38 120.3(3) . . ?
O8 N2 C38 118.9(3) . . ?
O8 N2 C39 120.8(3) . . ?
C5 O1 C43 115.4(3) . . ?
C9 O2 C46 112.9(3) . . ?
C16 O3 C49 113.6(3) . . ?
C23 O4 C52 112.9(3) . . ?
C29 O5 C1 117.8(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.819
_oxdiff_exptl_absorpt_empirical_full_min 0.560
